N-ethyl-2-{3-[4-(4-fluorophenyl)-1H-pyrazol-5-yl]piperidin-1-yl}pyridine-4-carboxamide

• ChemBase编号: 482378
• 分子式: C22H24FN5O
• 平均质量: 393.4572632
• 单一同位素质量: 393.19648863
• SMILES: c1(c(c2ccc(cc2)F)cn[nH]1)C1CN(c2cc(C(=O)NCC)ccn2)CCC1
• Canonical SMILES: CCNC(=O)c1ccnc(c1)N1CCCC(C1)c1[nH]ncc1c1ccc(cc1)F
• InChI: InChI=1S/C22H24FN5O/c1-2-24-22(29)16-9-10-25-20(12-16)28-11-3-4-17(14-28)21-19(13-26-27-21)15-5-7-18(23)8-6-15/h5-10,12-13,17H,2-4,11,14H2,1H3,(H,24,29)(H,26,27)
• InChIKey: QICJMKOHDKELNA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-2-{3-[4-(4-fluorophenyl)-1H-pyrazol-5-yl]piperidin-1-yl}pyridine-4-carboxamide
• IUPAC传统名: N-ethyl-2-{3-[4-(4-fluorophenyl)-2H-pyrazol-3-yl]piperidin-1-yl}pyridine-4-carboxamide
• 别名: N-ethyl-2-{3-[4-(4-fluorophenyl)-1H-pyrazol-5-yl]piperidin-1-yl}isonicotinamide

理论计算性质

JChem

• Acid pKa: 14.075179
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.077148
• LogD (pH = 7.4): 3.1372766
• Log P: 3.1381037
• 摩尔折射率: 113.0482 cm^3
• 极化性: 42.48208 Å^3
• 极化表面积: 73.91 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.12
• LOG S: -3.02
• 极化表面积: 73.91 Å^2
• 可自由旋转的化学键: 5